4-[4-(1-bromoethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one

C11H15BrIN3O — CID 136772460

IUPAC4-[4-(1-bromoethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one
SMILESCC(Br)C1CCN(c2nc[nH]c(=O)c2I)CC1
InChIInChI=1S/C11H15BrIN3O/c1-7(12)8-2-4-16(5-3-8)10-9(13)11(17)15-6-14-10/h6-8H,2-5H2,1H3,(H,14,15,17)
InChIKeyNYRJGPLGYJCQQM-UHFFFAOYSA-N
MW412.07 g/mol
LogP2.37
Rot. Bonds2

About 4-[4-(1-bromoethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one

4-[4-(1-bromoethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136772460) has the molecular formula C11H15BrIN3O and a molecular weight of 412.07 g/mol. Its IUPAC name is 4-[4-(1-bromoethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[4-(1-bromoethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one
PubChem CID136772460
Molecular FormulaC11H15BrIN3O
Molecular Weight412.07 g/mol
Exact Mass410.94
IUPAC Name4-[4-(1-bromoethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one
SMILESCC(Br)C1CCN(c2nc[nH]c(=O)c2I)CC1
InChIInChI=1S/C11H15BrIN3O/c1-7(12)8-2-4-16(5-3-8)10-9(13)11(17)15-6-14-10/h6-8H,2-5H2,1H3,(H,14,15,17)
InChIKeyNYRJGPLGYJCQQM-UHFFFAOYSA-N
XLogP2.37
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.07
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

5-bromo-4-[4-(trifluoromethyl)piperidin-1-yl]-1H-pyrimidin-6-one
CID 137015677
4-(3-bromo-4-methylpiperidin-1-yl)-5-chloro-1H-pyrimidin-6-one
CID 136749173
5-bromo-4-(3-bromo-4-methylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 136749174
4-(3-bromo-4-methylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one
CID 136749175
4-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one
CID 136758187
4-[4-(1-bromoethyl)piperidin-1-yl]-5-chloro-1H-pyrimidin-6-one
CID 136772458
5-bromo-4-[4-(1-bromoethyl)piperidin-1-yl]-1H-pyrimidin-6-one
CID 136772459
N-[[1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]methyl]acetamide
CID 136792774
N-[[1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]methyl]acetamide
CID 136792775
4-[5-bromopentyl(methyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136829847
5-bromo-4-[(1,4-dimethylpiperidin-4-yl)methylamino]-1H-pyrimidin-6-one
CID 136912697
5-iodo-4-[2-(4-methylpiperidin-1-yl)ethylamino]-1H-pyrimidin-6-one
CID 136954306

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-bromoethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[4-(1-bromoethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one (CID 136772460) is 4-[4-(1-bromoethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[4-(1-bromoethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[4-(1-bromoethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one is CC(Br)C1CCN(c2nc[nH]c(=O)c2I)CC1.
What is the InChIKey of 4-[4-(1-bromoethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is NYRJGPLGYJCQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrIN3O/c1-7(12)8-2-4-16(5-3-8)10-9(13)11(17)15-6-14-10/h6-8H,2-5H2,1H3,(H,14,15,17).
What are the key properties of 4-[4-(1-bromoethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one?
4-[4-(1-bromoethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 412.07 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-bromoethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136772460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).